2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-3,4-diphenylfuran-2-yl]-(furan-2-yl)methylidene]cyclohexa-2,5-dien-1-one

C54H56O5 — CID 20823543

IUPAC2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-3,4-diphenylfuran-2-yl]-(furan-2-yl)methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(c2ccco2)c2oc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccco3)c(-c3ccccc3)c2-c2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C54H56O5/c1-51(2,3)37-29-35(30-38(47(37)55)52(4,5)6)43(41-25-19-27-57-41)49-45(33-21-15-13-16-22-33)46(34-23-17-14-18-24-34)50(59-49)44(42-26-20-28-58-42)36-31-39(53(7,8)9)48(56)40(32-36)54(10,11)12/h13-32H,1-12H3
InChIKeyLNVHCBUDGPJCJG-UHFFFAOYSA-N
MW785.04 g/mol
LogP14.46
Rot. Bonds6

About 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-3,4-diphenylfuran-2-yl]-(furan-2-yl)methylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-3,4-diphenylfuran-2-yl]-(furan-2-yl)methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 20823543) has the molecular formula C54H56O5 and a molecular weight of 785.04 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-3,4-diphenylfuran-2-yl]-(furan-2-yl)methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-3,4-diphenylfuran-2-yl]-(furan-2-yl)methylidene]cyclohexa-2,5-dien-1-one
PubChem CID20823543
Molecular FormulaC54H56O5
Molecular Weight785.04 g/mol
Exact Mass784.41
IUPAC Name2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-3,4-diphenylfuran-2-yl]-(furan-2-yl)methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(c2ccco2)c2oc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccco3)c(-c3ccccc3)c2-c2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C54H56O5/c1-51(2,3)37-29-35(30-38(47(37)55)52(4,5)6)43(41-25-19-27-57-41)49-45(33-21-15-13-16-22-33)46(34-23-17-14-18-24-34)50(59-49)44(42-26-20-28-58-42)36-31-39(53(7,8)9)48(56)40(32-36)54(10,11)12/h13-32H,1-12H3
InChIKeyLNVHCBUDGPJCJG-UHFFFAOYSA-N
XLogP14.46
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.04
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-3,4-diphenylfuran-2-yl]-(furan-2-yl)methylidene]cyclohexa-2,5-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-3,4-diphenylfuran-2-yl]-(furan-2-yl)methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-3,4-diphenylfuran-2-yl]-(furan-2-yl)methylidene]cyclohexa-2,5-dien-1-one (CID 20823543) is 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-3,4-diphenylfuran-2-yl]-(furan-2-yl)methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-3,4-diphenylfuran-2-yl]-(furan-2-yl)methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-3,4-diphenylfuran-2-yl]-(furan-2-yl)methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C(c2ccco2)c2oc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccco3)c(-c3ccccc3)c2-c2ccccc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-3,4-diphenylfuran-2-yl]-(furan-2-yl)methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is LNVHCBUDGPJCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56O5/c1-51(2,3)37-29-35(30-38(47(37)55)52(4,5)6)43(41-25-19-27-57-41)49-45(33-21-15-13-16-22-33)46(34-23-17-14-18-24-34)50(59-49)44(42-26-20-28-58-42)36-31-39(53(7,8)9)48(56)40(32-36)54(10,11)12/h13-32H,1-12H3.
What are the key properties of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-3,4-diphenylfuran-2-yl]-(furan-2-yl)methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-3,4-diphenylfuran-2-yl]-(furan-2-yl)methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 785.04 g/mol, XLogP of 14.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-3,4-diphenylfuran-2-yl]-(furan-2-yl)methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20823543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).